Compound Detail
CHEMBL4516070
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CC[N@+]1(C[C@@H](CC(=O)[O-])c2cccc(-n3nc(C)cc3C)c2)CC[C@@H](CCc2ccc3c(n2)NCCC3)C1
Basic Information
| ChEMBL ID | CHEMBL4516070 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZHDLQWCRZPIIAQ-YXOCPYSXSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
515.7
MW (Da)
3.96
ALogP
6
HBA
1
HBD
82.9
PSA (Ų)
0.41
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Integrin alpha-V/beta-6 CHEMBL2111416 | IC50 | 7.4 | 7.4 | 39.8 | 1 |
| Integrin alpha-V/beta-8 CHEMBL3430892 | IC50 | 5.9 | 5.9 | 1258.9 | 1 |
| Integrin alpha-V/beta-1 CHEMBL2111407 | IC50 | 5.3 | 5.3 | 5011.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Integrin alpha-V/beta-6 | IC50 | = | 39.81 | nM | 7.4 | Inhibition of integrin alphavbeta6 (unknown origin) expressed in human K562 cell... | 31381331 |
| Integrin alpha-V/beta-8 | IC50 | = | 1258.93 | nM | 5.9 | Inhibition of integrin alphavbeta8 (unknown origin) expressed in human K562 cell... | 31381331 |
| Integrin alpha-V/beta-1 | IC50 | = | 5011.87 | nM | 5.3 | Inhibition of integrin alphavbeta1 (unknown origin) expressed in human A549 cell... | 31381331 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31381331 | 10.1021/acs.jmedchem.9b00819 | No relevant target | 3 |
| 31381331 | 10.1021/acs.jmedchem.9b00819 | Integrin alpha-V/beta-1 | 1 |
| 31381331 | 10.1021/acs.jmedchem.9b00819 | Integrin alpha-V/beta-3 | 1 |
| 31381331 | 10.1021/acs.jmedchem.9b00819 | Integrin alpha-V/beta-5 | 1 |
| 31381331 | 10.1021/acs.jmedchem.9b00819 | Integrin alpha-V/beta-8 | 1 |
| 31381331 | 10.1021/acs.jmedchem.9b00819 | Integrin alpha-V/beta-6 | 1 |
Data from ChEMBL 36 via Core Engine